GENERAL INFO

Title: 000188734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 2 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1421.59559503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 -0.8634 -0.2135 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1199 -173.2809 -178.4199 0.1193 -3.3729 -3.3968

JOB |

Energies

Energy Value Units
SCF Done: -1421.59559824 Eh
Zero-point correction 0.381094 Eh
Thermal correction to Energy 0.408150 Eh
Thermal correction to Enthalpy 0.409094 Eh
Thermal correction to Gibbs Free Energy 0.317867 Eh
Sum of electronic and zero-point Energies -1421.214504 Eh
Sum of electronic and thermal Energies -1421.187448 Eh
Sum of electronic and thermal Enthalpies -1421.186504 Eh
Sum of electronic and thermal Free Energies -1421.277731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0145 0.9630 0.3225 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5038 -179.4901 -172.0015 3.1501 -1.5228 2.0210

Report data Creative Commons License
This HTML file Creative Commons License